O-amino N-carbamoylcarbamothioate

C2H5N3O2S — CID 54398285

IUPACO-amino N-carbamoylcarbamothioate
SMILESNOC(=S)NC(N)=O
InChIInChI=1S/C2H5N3O2S/c3-1(6)5-2(8)7-4/h4H2,(H3,3,5,6,8)
InChIKeyVLOWTOKGFDVYGJ-UHFFFAOYSA-N
MW135.15 g/mol
LogP-1.17
Rot. Bonds

About O-amino N-carbamoylcarbamothioate

O-amino N-carbamoylcarbamothioate (PubChem CID 54398285) has the molecular formula C2H5N3O2S and a molecular weight of 135.15 g/mol. Its IUPAC name is O-amino N-carbamoylcarbamothioate.

Molecular Properties

Compound NameO-amino N-carbamoylcarbamothioate
PubChem CID54398285
Molecular FormulaC2H5N3O2S
Molecular Weight135.15 g/mol
Exact Mass135.01
IUPAC NameO-amino N-carbamoylcarbamothioate
SMILESNOC(=S)NC(N)=O
InChIInChI=1S/C2H5N3O2S/c3-1(6)5-2(8)7-4/h4H2,(H3,3,5,6,8)
InChIKeyVLOWTOKGFDVYGJ-UHFFFAOYSA-N
XLogP-1.17
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.15
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl N-carbamoylcarbamothioate
CID 54333945
carbamoylurea;copper;thiourea
CID 175029091
amino N-carbamothioylcarbamate
CID 151836432
1-carbamothioyl-3-carbamoylurea
CID 57033303
(carbamoylamino) N-carbamoylcarbamate
CID 57474139
carbamoylurea;fluoroform
CID 174631914
CID 118590953
CID 118590953
carbamoylcarbamic acid;carbamoylurea
CID 15920414
1-carbamoyl-3-(dihydroxyamino)urea
CID 3930640
2-(carbamoylcarbamothioylamino)acetic acid
CID 21133377
thiourea;urea
CID 22007323
N-carbamoylcarbamoyl chloride;carbamoyl chloride
CID 170170459

Frequently Asked Questions

What is the IUPAC name of O-amino N-carbamoylcarbamothioate?
The IUPAC name of O-amino N-carbamoylcarbamothioate (CID 54398285) is O-amino N-carbamoylcarbamothioate.
What is the SMILES notation for O-amino N-carbamoylcarbamothioate?
The canonical SMILES for O-amino N-carbamoylcarbamothioate is NOC(=S)NC(N)=O.
What is the InChIKey of O-amino N-carbamoylcarbamothioate?
The InChIKey is VLOWTOKGFDVYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N3O2S/c3-1(6)5-2(8)7-4/h4H2,(H3,3,5,6,8).
What are the key properties of O-amino N-carbamoylcarbamothioate?
O-amino N-carbamoylcarbamothioate has a molecular weight of 135.15 g/mol, XLogP of -1.17, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-amino N-carbamoylcarbamothioate is sourced from PubChem (CID 54398285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).